3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C38H34BBrN4O4 — CID 157308873

About 3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 157308873) has the molecular formula C38H34BBrN4O4 and a molecular weight of 701.43 g/mol. Its IUPAC name is 3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

• Compound Name: 3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• PubChem CID: 157308873
• Molecular Formula: C38H34BBrN4O4
• Molecular Weight: 701.43 g/mol
• Exact Mass: 700.19
• IUPAC Name: 3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• SMILES: [C-]#[N+]c1ccc2c(c1)c(B1OC(C)(C)C(C)(C)O1)cn2-c1ccc(OC)cc1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2-c1ccc(OC)cc1
• InChI: InChI=1S/C22H23BN2O3.C16H11BrN2O/c1-21(2)22(3,4)28-23(27-21)19-14-25(16-8-10-17(26-6)11-9-16)20-12-7-15(24-5)13-18(19)20;1-18-11-3-8-16-14(9-11)15(17)10-19(16)12-4-6-13(20-2)7-5-12/h7-14H,1-4,6H3;3-10H,2H3
• InChIKey: BCUOUFBFXUILGA-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 55.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.43
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The IUPAC name of 3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 157308873) is 3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

What is the SMILES notation for 3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The canonical SMILES for 3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is [C-]#[N+]c1ccc2c(c1)c(B1OC(C)(C)C(C)(C)O1)cn2-c1ccc(OC)cc1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2-c1ccc(OC)cc1.

What is the InChIKey of 3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The InChIKey is BCUOUFBFXUILGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BN2O3.C16H11BrN2O/c1-21(2)22(3,4)28-23(27-21)19-14-25(16-8-10-17(26-6)11-9-16)20-12-7-15(24-5)13-18(19)20;1-18-11-3-8-16-14(9-11)15(17)10-19(16)12-4-6-13(20-2)7-5-12/h7-14H,1-4,6H3;3-10H,2H3.

What are the key properties of 3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 701.43 g/mol, XLogP of 9.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-isocyano-1-(4-methoxyphenyl)indole;5-isocyano-1-(4-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 157308873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).